(2R)-N-[(Z)-[1-(2,3-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(4-methoxy-N-methylsulfonylanilino)propanamide

C24H26Cl2N4O4S — CID 94855010

IUPAC(2R)-N-[(Z)-[1-(2,3-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(4-methoxy-N-methylsulfonylanilino)propanamide
SMILESCOc1ccc(N([C@H](C)C(=O)N/N=C\c2cc(C)n(-c3cccc(Cl)c3Cl)c2C)S(C)(=O)=O)cc1
InChIInChI=1S/C24H26Cl2N4O4S/c1-15-13-18(16(2)29(15)22-8-6-7-21(25)23(22)26)14-27-28-24(31)17(3)30(35(5,32)33)19-9-11-20(34-4)12-10-19/h6-14,17H,1-5H3,(H,28,31)/b27-14-/t17-/m1/s1
InChIKeyDPNGAXLWSOWMMQ-MWQSPYHUSA-N
MW537.47 g/mol
LogP4.71
Rot. Bonds8

About (2R)-N-[(Z)-[1-(2,3-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(4-methoxy-N-methylsulfonylanilino)propanamide

(2R)-N-[(Z)-[1-(2,3-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(4-methoxy-N-methylsulfonylanilino)propanamide (PubChem CID 94855010) has the molecular formula C24H26Cl2N4O4S and a molecular weight of 537.47 g/mol. Its IUPAC name is (2R)-N-[(Z)-[1-(2,3-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(4-methoxy-N-methylsulfonylanilino)propanamide.

Molecular Properties

Compound Name(2R)-N-[(Z)-[1-(2,3-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(4-methoxy-N-methylsulfonylanilino)propanamide
PubChem CID94855010
Molecular FormulaC24H26Cl2N4O4S
Molecular Weight537.47 g/mol
Exact Mass536.11
IUPAC Name(2R)-N-[(Z)-[1-(2,3-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(4-methoxy-N-methylsulfonylanilino)propanamide
SMILESCOc1ccc(N([C@H](C)C(=O)N/N=C\c2cc(C)n(-c3cccc(Cl)c3Cl)c2C)S(C)(=O)=O)cc1
InChIInChI=1S/C24H26Cl2N4O4S/c1-15-13-18(16(2)29(15)22-8-6-7-21(25)23(22)26)14-27-28-24(31)17(3)30(35(5,32)33)19-9-11-20(34-4)12-10-19/h6-14,17H,1-5H3,(H,28,31)/b27-14-/t17-/m1/s1
InChIKeyDPNGAXLWSOWMMQ-MWQSPYHUSA-N
XLogP4.71
TPSA93.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.47
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(Z)-[1-(2-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(4-methoxy-N-methylsulfonylanilino)acetamide
CID 27036602
N-[(Z)-[1-(2,3-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(N-methylsulfonyl-4-phenoxyanilino)acetamide
CID 98060015
(2S)-N-[(Z)-(2-hydroxyphenyl)methylideneamino]-2-(4-methoxy-N-methylsulfonylanilino)propanamide
CID 136900641
2-[benzyl-(4-methoxyphenyl)sulfonylamino]-N-[(E)-[1-(2,3-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide
CID 98100299
(2S)-2-(4-methoxy-N-methylsulfonylanilino)-N-[(Z)-(4-propan-2-ylphenyl)methylideneamino]propanamide
CID 40566273
N-[(Z)-[1-(2,3-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(3-fluoro-N-methylsulfonylanilino)acetamide
CID 126134745
N-[(E)-[1-(2,3-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-4-propoxybenzamide
CID 133169640
(2S)-N-[(Z)-(2,5-dimethoxyphenyl)methylideneamino]-2-(N-methylsulfonyl-4-phenoxyanilino)propanamide
CID 126034810
2-(2,5-dichloro-N-methylsulfonylanilino)-N-[(Z)-[1-(2,3-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide
CID 126032799
2-(4-methoxy-N-methylsulfonylanilino)-N-[(E)-(4-propan-2-yloxyphenyl)methylideneamino]propanamide
CID 5341555
(2S)-2-(4-methoxy-N-methylsulfonylanilino)-N-[(Z)-(3-methylthiophen-2-yl)methylideneamino]propanamide
CID 92661298
N-(5-chloro-2-methylphenyl)-N'-[(Z)-[1-(2,3-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]oxamide
CID 94836969

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(Z)-[1-(2,3-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(4-methoxy-N-methylsulfonylanilino)propanamide?
The IUPAC name of (2R)-N-[(Z)-[1-(2,3-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(4-methoxy-N-methylsulfonylanilino)propanamide (CID 94855010) is (2R)-N-[(Z)-[1-(2,3-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(4-methoxy-N-methylsulfonylanilino)propanamide.
What is the SMILES notation for (2R)-N-[(Z)-[1-(2,3-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(4-methoxy-N-methylsulfonylanilino)propanamide?
The canonical SMILES for (2R)-N-[(Z)-[1-(2,3-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(4-methoxy-N-methylsulfonylanilino)propanamide is COc1ccc(N([C@H](C)C(=O)N/N=C\c2cc(C)n(-c3cccc(Cl)c3Cl)c2C)S(C)(=O)=O)cc1.
What is the InChIKey of (2R)-N-[(Z)-[1-(2,3-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(4-methoxy-N-methylsulfonylanilino)propanamide?
The InChIKey is DPNGAXLWSOWMMQ-MWQSPYHUSA-N. The full InChI is InChI=1S/C24H26Cl2N4O4S/c1-15-13-18(16(2)29(15)22-8-6-7-21(25)23(22)26)14-27-28-24(31)17(3)30(35(5,32)33)19-9-11-20(34-4)12-10-19/h6-14,17H,1-5H3,(H,28,31)/b27-14-/t17-/m1/s1.
What are the key properties of (2R)-N-[(Z)-[1-(2,3-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(4-methoxy-N-methylsulfonylanilino)propanamide?
(2R)-N-[(Z)-[1-(2,3-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(4-methoxy-N-methylsulfonylanilino)propanamide has a molecular weight of 537.47 g/mol, XLogP of 4.71, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[(Z)-[1-(2,3-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(4-methoxy-N-methylsulfonylanilino)propanamide is sourced from PubChem (CID 94855010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).